REMARK Name = BDB051117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.197 0.242 0.444 0.00 0.00 +0.072 A ATOM 2 C LIG 1 -2.013 -1.122 0.655 0.00 0.00 +0.135 A ATOM 3 F LIG 1 -1.112 -1.574 1.538 0.00 0.00 -0.205 F ATOM 4 C LIG 1 -2.783 -2.052 -0.037 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.763 -1.619 -0.933 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.994 -0.249 -1.129 0.00 0.00 -0.041 A ATOM 7 C LIG 1 -3.194 0.677 -0.442 0.00 0.00 +0.020 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 5.826 -0.575 0.431 0.00 0.00 +0.403 C ATOM 9 N LIG 1 4.590 0.023 0.656 0.00 0.00 -0.267 N ATOM 10 C LIG 1 3.978 0.900 -0.340 0.00 0.00 +0.112 C ATOM 11 C LIG 1 3.015 1.901 0.291 0.00 0.00 +0.029 C ATOM 12 C LIG 1 1.999 1.170 1.169 0.00 0.00 +0.005 C ATOM 13 C LIG 1 0.892 2.090 1.735 0.00 0.00 +0.116 C ATOM 14 N LIG 1 -0.062 1.062 1.325 0.00 0.00 -0.296 N ATOM 15 C LIG 1 -1.415 1.264 1.171 0.00 0.00 +0.249 C ATOM 16 O LIG 1 -1.996 2.266 1.583 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 0.875 0.421 0.407 0.00 0.00 +0.116 C ATOM 18 C LIG 1 2.719 0.353 2.250 0.00 0.00 +0.029 C ATOM 19 C LIG 1 3.692 -0.628 1.605 0.00 0.00 +0.112 C ATOM 20 O LIG 1 6.266 -1.495 1.109 0.00 0.00 -0.226 OA BRANCH 8 21 ATOM 21 O LIG 1 6.480 -0.024 -0.623 0.00 0.00 -0.445 OA BRANCH 21 23 ATOM 22 C LIG 1 8.167 0.380 -2.229 0.00 0.00 +0.055 C ATOM 23 C LIG 1 7.792 -0.496 -1.024 0.00 0.00 +0.107 C ATOM 24 C LIG 1 8.828 -0.273 0.083 0.00 0.00 +0.055 C ATOM 25 C LIG 1 7.743 -1.959 -1.480 0.00 0.00 +0.055 C ENDBRANCH 21 23 ENDBRANCH 8 21 ENDBRANCH 1 15 BRANCH 6 26 ATOM 26 C LIG 1 -5.063 0.230 -2.087 0.00 0.00 +0.093 C BRANCH 26 27 ATOM 27 C LIG 1 -6.426 -0.403 -1.837 0.00 0.00 +0.074 A ATOM 28 C LIG 1 -7.276 0.073 -0.716 0.00 0.00 +0.011 A ATOM 29 C LIG 1 -8.504 -0.562 -0.536 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -9.364 -0.176 0.499 0.00 0.00 +0.014 A ATOM 31 C LIG 1 -8.991 0.852 1.363 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -7.765 1.492 1.189 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -8.893 -1.647 -1.452 0.00 0.00 +0.272 A ATOM 34 O LIG 1 -9.964 -2.232 -1.334 0.00 0.00 -0.266 OA ATOM 35 N LIG 1 -7.989 -1.959 -2.437 0.00 0.00 -0.242 N ATOM 36 H LIG 1 -8.243 -2.703 -3.079 0.00 0.00 +0.192 HD ATOM 37 C LIG 1 -6.908 1.107 0.153 0.00 0.00 +0.010 A ATOM 38 N LIG 1 -6.783 -1.365 -2.638 0.00 0.00 -0.175 NA ENDBRANCH 26 27 ENDBRANCH 6 26 TORSDOF 5